11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H15ClN4O2 — CID 53184100

IUPAC11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCc2nc3cc(-c4ccccc4Cl)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H15ClN4O2/c1-10(23)21-7-6-14-12(9-21)17(24)22-16(19-14)8-15(20-22)11-4-2-3-5-13(11)18/h2-5,8,20H,6-7,9H2,1H3
InChIKeyDTLONGWUSIEXCB-UHFFFAOYSA-N
MW342.79 g/mol
LogP2.25
Rot. Bonds1

About 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184100) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184100
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(=O)N1CCc2nc3cc(-c4ccccc4Cl)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H15ClN4O2/c1-10(23)21-7-6-14-12(9-21)17(24)22-16(19-14)8-15(20-22)11-4-2-3-5-13(11)18/h2-5,8,20H,6-7,9H2,1H3
InChIKeyDTLONGWUSIEXCB-UHFFFAOYSA-N
XLogP2.25
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184100) is 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(=O)N1CCc2nc3cc(-c4ccccc4Cl)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is DTLONGWUSIEXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-10(23)21-7-6-14-12(9-21)17(24)22-16(19-14)8-15(20-22)11-4-2-3-5-13(11)18/h2-5,8,20H,6-7,9H2,1H3.
What are the key properties of 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 342.79 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).